[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone

C14H20N2O2 — CID 97385068

IUPAC[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone
SMILESC[C@H]1C[C@@H]2CCN(C(=O)c3cccn3C)C[C@H]2O1
InChIInChI=1S/C14H20N2O2/c1-10-8-11-5-7-16(9-13(11)18-10)14(17)12-4-3-6-15(12)2/h3-4,6,10-11,13H,5,7-9H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyCDNPTBVINFGMMJ-GMXVVIOVSA-N
MW248.33 g/mol
LogP1.66
Rot. Bonds1

About [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone

[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97385068) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97385068
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone
SMILESC[C@H]1C[C@@H]2CCN(C(=O)c3cccn3C)C[C@H]2O1
InChIInChI=1S/C14H20N2O2/c1-10-8-11-5-7-16(9-13(11)18-10)14(17)12-4-3-6-15(12)2/h3-4,6,10-11,13H,5,7-9H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyCDNPTBVINFGMMJ-GMXVVIOVSA-N
XLogP1.66
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone (CID 97385068) is [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone is C[C@H]1C[C@@H]2CCN(C(=O)c3cccn3C)C[C@H]2O1.
What is the InChIKey of [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is CDNPTBVINFGMMJ-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-8-11-5-7-16(9-13(11)18-10)14(17)12-4-3-6-15(12)2/h3-4,6,10-11,13H,5,7-9H2,1-2H3/t10-,11-,13+/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone?
[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97385068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).